4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine

C12H14N4S3 — CID 106434248

IUPAC4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine
SMILESC#CCSCCNc1snc(N)c1-c1nc(C)cs1
InChIInChI=1S/C12H14N4S3/c1-3-5-17-6-4-14-11-9(10(13)16-19-11)12-15-8(2)7-18-12/h1,7,14H,4-6H2,2H3,(H2,13,16)
InChIKeyMLJHSDJMJVKZBV-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.94
Rot. Bonds6

About 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine

4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine (PubChem CID 106434248) has the molecular formula C12H14N4S3 and a molecular weight of 310.47 g/mol. Its IUPAC name is 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine
PubChem CID106434248
Molecular FormulaC12H14N4S3
Molecular Weight310.47 g/mol
Exact Mass310.04
IUPAC Name4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine
SMILESC#CCSCCNc1snc(N)c1-c1nc(C)cs1
InChIInChI=1S/C12H14N4S3/c1-3-5-17-6-4-14-11-9(10(13)16-19-11)12-15-8(2)7-18-12/h1,7,14H,4-6H2,2H3,(H2,13,16)
InChIKeyMLJHSDJMJVKZBV-UHFFFAOYSA-N
XLogP2.94
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-amino-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazol-5-yl]amino]propan-1-ol
CID 103349556
5-N-(3-methylsulfanylbutyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 103349814
5-[[3-amino-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazol-5-yl]amino]pentan-1-ol
CID 107324532
4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103349519
5-N-[(2-chlorophenyl)methyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 103349513
1-[[3-amino-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazol-5-yl]amino]propan-2-ol
CID 103349589
5-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 106107000
methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate
CID 106434242
5-N-(1H-imidazol-5-ylmethyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 103348958
5-N-hexan-3-yl-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 103349107
5-N-[(4-methylmorpholin-2-yl)methyl]-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 103348830
5-N-hexan-2-yl-4-(4-methyl-1,3-thiazol-2-yl)-1,2-thiazole-3,5-diamine
CID 103349113

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine (CID 106434248) is 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine is C#CCSCCNc1snc(N)c1-c1nc(C)cs1.
What is the InChIKey of 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine?
The InChIKey is MLJHSDJMJVKZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S3/c1-3-5-17-6-4-14-11-9(10(13)16-19-11)12-15-8(2)7-18-12/h1,7,14H,4-6H2,2H3,(H2,13,16).
What are the key properties of 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine?
4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine has a molecular weight of 310.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 106434248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).